4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C24H24ClF3O3 — CID 58515673

IUPAC4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24ClF3O3/c1-6-13-7-8-14(16-10-9-15(25)12-18(16)24(26,27)28)11-17(13)19-20(29)22(2,3)31-23(4,5)21(19)30/h7-12,29H,6H2,1-5H3
InChIKeyLUDVEQSUYWNGQT-UHFFFAOYSA-N
MW452.90 g/mol
LogP7.01
Rot. Bonds3

About 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515673) has the molecular formula C24H24ClF3O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515673
Molecular FormulaC24H24ClF3O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24ClF3O3/c1-6-13-7-8-14(16-10-9-15(25)12-18(16)24(26,27)28)11-17(13)19-20(29)22(2,3)31-23(4,5)21(19)30/h7-12,29H,6H2,1-5H3
InChIKeyLUDVEQSUYWNGQT-UHFFFAOYSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515673) is 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is LUDVEQSUYWNGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3O3/c1-6-13-7-8-14(16-10-9-15(25)12-18(16)24(26,27)28)11-17(13)19-20(29)22(2,3)31-23(4,5)21(19)30/h7-12,29H,6H2,1-5H3.
What are the key properties of 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 452.90 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).